ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C32H27N3O7S2 — CID 19248903

IUPACethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C32H27N3O7S2/c1-3-42-31(39)19-9-11-20(12-10-19)33-23(36)17-34-30-27(44-32(34)40)24(18-7-5-4-6-8-18)25-26(43-30)29(38)35(28(25)37)21-13-15-22(41-2)16-14-21/h4-16,24-26H,3,17H2,1-2H3,(H,33,36)/t24-,25-,26+/m0/s1
InChIKeyFPTORUSRPPSRGU-KKUQBAQOSA-N
MW629.72 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 19248903) has the molecular formula C32H27N3O7S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
PubChem CID19248903
Molecular FormulaC32H27N3O7S2
Molecular Weight629.72 g/mol
Exact Mass629.13
IUPAC Nameethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C32H27N3O7S2/c1-3-42-31(39)19-9-11-20(12-10-19)33-23(36)17-34-30-27(44-32(34)40)24(18-7-5-4-6-8-18)25-26(43-30)29(38)35(28(25)37)21-13-15-22(41-2)16-14-21/h4-16,24-26H,3,17H2,1-2H3,(H,33,36)/t24-,25-,26+/m0/s1
InChIKeyFPTORUSRPPSRGU-KKUQBAQOSA-N
XLogP4.53
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862392
ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846222
ethyl 4-[[2-[(8R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43846170
ethyl 4-[[2-[(8R)-11-(4-chlorophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43846054
N-(4-methoxyphenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248963
ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248163
ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862208
ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847370
N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862136
ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846221
ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 103596640
ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 19248910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 19248903) is ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]2S3)cc1.
What is the InChIKey of ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The InChIKey is FPTORUSRPPSRGU-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H27N3O7S2/c1-3-42-31(39)19-9-11-20(12-10-19)33-23(36)17-34-30-27(44-32(34)40)24(18-7-5-4-6-8-18)25-26(43-30)29(38)35(28(25)37)21-13-15-22(41-2)16-14-21/h4-16,24-26H,3,17H2,1-2H3,(H,33,36)/t24-,25-,26+/m0/s1.
What are the key properties of ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 629.72 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 19248903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).